A Hybrid Monte Carlo Self-Consistent Field Model of Physical Gels of Telechelic Polymers

Bergsma, J.; Leermakers, F.A.M.; Kleijn, J. Mieke; Gucht, Jasper van der

doi:10.1021/acs.jctc.7b01264

Cited by 7 publications

(9 citation statements)

References 28 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The classical SF‐SCF theory has been described in the literature in detail. Here, the focus was only on the main issues and ideas that were relevant for the modeling of dendrimers in the MC‐SCF and cell model implementations.…”

Section: Methodsmentioning

confidence: 99%

“…Recently, we have introduced a computational strategy to study spatially inhomogeneous polymeric systems wherein we combine the mean field Scheutjens Fleer self‐consistent field theory (SF‐SCF) with a Monte Carlo (MC) algorithm . This method differs from a previous combination of a Monte Carlo model with the SF‐SCF theory by Charlaganov et al They first calculated an approximate free energy based on estimated interaction potentials between the sites that are moved with a Monte Carlo algorithm.…”

Section: Introductionmentioning

confidence: 99%

“…In contrast to our previous articles, we now need to specify at which point a chain‐fragment starts and ends, as the spacers in a dendrimer are attached to each other with chemical bonds. As a result, each spacer needs its own propagator.…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Coarse‐Grained Dendrimers in a Good Solvent: Comparison of Monte Carlo Simulations, Self‐Consistent Field Theory, and a Hybrid Modeling Strategy

Bergsma

Gucht

Leermakers

2019

Macro Theory & Simulations

Self Cite

View full text Add to dashboard Cite

Recently, a hybrid method has been developed, wherein the positions of some polymer segments are constrained to a small volume. The volume's position is sampled with a Monte Carlo algorithm. The distribution of the remaining segments is determined with Scheutjens–Fleer self‐consistent field theory (SF‐SCF). This incorporates thermal fluctuations into the model. Here it is investigated whether this also leads to an improved treatment of the excluded volume interactions. Dendrimers, with f = 1⋅⋅⋅7 generations, g = 2⋅⋅⋅5 spacers per branch point, and spacers of 20 or 50 segments, are used as a model system. The focus is on the radius of gyration, the asphericity, the radial density, and the end point and first branch point distribution. As expected, both SCF methods underestimate the radius of gyration due to underestimating the short range excluded volume. The SF‐SCF model, however, also gives a slightly different scaling and, in contrast to the other models, also predicts a bimodal distribution for first generation branch points for large f and g. This difference is attributed to overestimating the excluded volume at long ranges. As the hybrid method does not show this, localizing just a few segments largely compensates this shortcoming in the SF‐SCF theory.

show abstract

Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Coarse‐Grained Dendrimers in a Good Solvent: Comparison of Monte Carlo Simulations, Self‐Consistent Field Theory, and a Hybrid Modeling Strategy

Bergsma

Gucht

Leermakers

2019

Macro Theory & Simulations

Self Cite

View full text Add to dashboard Cite

show abstract

“…Bergsma et al [130] combined Monte Carlo with the Scheutjens-Fleer self-consistent field theory to address gels of ABA triblock copolymers as a function of polymer volume fraction. Associative A blocks were confined to small volumes called nodes, the number of polymers per node being a parameter.…”

Section: Physical Gels Hydrogels and Networkmentioning

confidence: 99%

Using Monte Carlo to Simulate Complex Polymer Systems: Recent Progress and Outlook

Mavrantzas

2021

Front. Phys.

View full text Add to dashboard Cite

Metropolis Monte Carlo has been employed with remarkable success over the years to simulate the dense phases of polymer systems. Owing, in particular, to the freedom it provides to accelerate sampling in phase space through the clever design and proper implementation of even unphysical moves that take the system completely away from its natural trajectory, and despite that it cannot provide any direct information about dynamics, it has turned to a powerful simulation tool today, often viewed as an excellent alternative to the other, most popular method of Molecular Dynamics. In the last years, Monte Carlo has advanced considerably thanks to the design of new moves or to the efficient implementation of existing ones to considerably more complex systems than those for which these were originally proposed. In this short review, we highlight recent progress in the field (with a clear emphasis in the last 10 years or so) by presenting examples from applications of the method to several systems in Soft Matter, such as polymer nanocomposites, soft nanostructured materials, confined polymers, polymer rings and knots, hydrogels and networks, crystalline polymers, and many others. We highlight, in particular, extensions of the method to non-equilibrium systems (e.g., polymers under steady shear flow) guided by non-equilibrium thermodynamics and emphasize the importance of hybrid modeling schemes (e.g., coupled Monte Carlo simulations with field theoretic calculations). We also include a short section discussing some key remaining challenges plus interesting future opportunities.

show abstract

“…The classical SF-SCF theory [19][20][21][22][23][24][25]30,34,102,103 has been described in the literature in detail. Here we will only focus on the main issues and ideas that are relevant for the modelling of dendrimers in the MC-SCF and cell model implementations.…”

Section: Sf-scf Theorymentioning

confidence: 99%

Combining mean field calculations with Monte Carlo simulations for polymer gels and dendrimers

Bergsma¹

View full text Add to dashboard Cite

Figure 1.1: Some examples of polymers. On top: polyisoprene which is the main component of rubber. In the middle: chitin which is the main component in the exoskeletons of arthropods. On the bottom Nylon which is used to make fibres for ropes and clothing. Project Description The goal of my PhD project was to investigate how the properties of the individual polymers, that form these networks, influence the properties of the gel. Within this project three Phd students worked together. Two of them, Wolf Rombouts 12 and Ma lgorzata Bohdan 7 , did experiments in the lab while I worked on computer simulations. Gosia Bohdan used telechelic polymers with a PEO middle block end capped by hydrophobic or metal binding end groups. She made micelles with a varying ratio of mono-to difunctionalized telechelic polymers Monte Carlo With a Monte Carlo method an estimate of a property is made by randomly sampling states of the system and averaging of the value of the property over all states. The Monte Carlo method was first conceived by Enrico Fermi when he studied neutron diffusion. Later Stanislaw Ulam had the same idea when he tried to determine the probability that a particular solitaire game was winnable. He failed to do this with mathematical methods and wondered whether he should have simply played many games while keeping track of the percentage of games he won. He then realized that the problem of how neutrons would Mean Field Models With mean field models one does not try to determine individual particle configurations, instead we determine their distribution based on the average interactions the particles have with their environment. This

show abstract

A Hybrid Monte Carlo Self-Consistent Field Model of Physical Gels of Telechelic Polymers

Cited by 7 publications

References 28 publications

Coarse‐Grained Dendrimers in a Good Solvent: Comparison of Monte Carlo Simulations, Self‐Consistent Field Theory, and a Hybrid Modeling Strategy

Coarse‐Grained Dendrimers in a Good Solvent: Comparison of Monte Carlo Simulations, Self‐Consistent Field Theory, and a Hybrid Modeling Strategy

Using Monte Carlo to Simulate Complex Polymer Systems: Recent Progress and Outlook

Combining mean field calculations with Monte Carlo simulations for polymer gels and dendrimers

Contact Info

Product

Resources

About